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Cyclopentobarbital

C12H14N2O3 — CID 6454

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
InChIKeyXOVJAYNMQDTIJD-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.88
Rot. Bonds3

About Cyclopentobarbital

Cyclopentobarbital (PubChem CID 6454) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound NameCyclopentobarbital
PubChem CID6454
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
InChIKeyXOVJAYNMQDTIJD-UHFFFAOYSA-N
XLogP0.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Talbutal
CID 8275
Secobarbital
CID 5193
Butalbital
CID 2481
Aprobarbital
CID 6464
Cyclobarbital
CID 5838
Heptabarbital
CID 10518
Secobarbital Sodium
CID 14148199
Crotarbital
CID 5364821
5-((1S)-1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 30019

Frequently Asked Questions

What is the IUPAC name of Cyclopentobarbital?
The IUPAC name of Cyclopentobarbital (CID 6454) is 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for Cyclopentobarbital?
The canonical SMILES for Cyclopentobarbital is C=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O.
What is the InChIKey of Cyclopentobarbital?
The InChIKey is XOVJAYNMQDTIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17).
What are the key properties of Cyclopentobarbital?
Cyclopentobarbital has a molecular weight of 234.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclopentobarbital is sourced from PubChem (CID 6454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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